Drug Information

Drug ID:  NPD9698
Drug Name:  
Molecular Formula:  C9H7Cl2N5
Canonical SMILES:  Clc1ccc(c(c1)c1nc(=N)[nH]c(=N)[nH]1)Cl
Standard InCHI:  InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
Standard InCHIKey:  ATCGGEJZONJOCL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9698

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.664 NPC314141
Remote Similarity 0.6522 NPC469330
Remote Similarity 0.6522 NPC322040
Remote Similarity 0.6466 NPC108339
Remote Similarity 0.6371 NPC77294
Remote Similarity 0.6271 NPC471319
Remote Similarity 0.6271 NPC471320
Remote Similarity 0.6239 NPC7067
Remote Similarity 0.6231 NPC125416
Remote Similarity 0.6111 NPC164802
Remote Similarity 0.6055 NPC12857
Remote Similarity 0.5968 NPC471310
Remote Similarity 0.5926 NPC317564
Remote Similarity 0.5909 NPC288232
Remote Similarity 0.5896 NPC320656
Remote Similarity 0.5877 NPC169016
Remote Similarity 0.5833 NPC299134
Remote Similarity 0.578 NPC98976
Remote Similarity 0.5776 NPC258046
Remote Similarity 0.5727 NPC271642
Remote Similarity 0.5701 NPC219246
Remote Similarity 0.5615 NPC302790

Drug Structure

External Identifiers

TTD   DIB014691
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  255.01
ALogP  0.9607
MLogP  1.68
XLogP  3.061
HDA  5
HBD  4
Rotatable Bonds  3
TPSA  84.12
RO5 Violation  0